| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc2=[NH+]C(=O)[C@@H](C=c2c1)[C@@H]([C@@H]3N=NNN3C(C)(C)C)[NH+](Cc4ccco4)C[C@@H]5CCCO5 |
| Molar mass | 494.30054 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.03029 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.687759 |
| InChI | InChI=1/C27H43N6O3/c1-5-18-10-11-23-19(14-18)15-22(26(34)28-23)24(25-29-30-31-33(25)27(2,3)4)32(16-20-8-6-12-35-20)17-21-9-7-13-36-21/h6,8,12,14,19,21-25,32H,5,7,9-11,13,15-17H2,1-4H3,(H,28,34)(H,29,31)/t19-,21-,22-,23+,24-,25+/m0/s1/f/h28,31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1594.53374 |
| Input SMILES | CCc1ccc2=[NH+]C(=O)[C@@H](C=c2c1)[C@@H]([C@@H]1N=NNN1C(C)(C)C)[NH+](Cc1ccco1)C[C@@H]1CCCO1 |
| Number of orbitals | 616 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C27H43N6O3/c1-5-18-10-11-23-19(14-18)15-22(26(34)28-23)24(25-29-30-31-33(25)27(2,3)4)32(16-20-8-6-12-35-20)17-21-9-7-13-36-21/h6,8,12,14,19,21-25,32H,5,7,9-11,13,15-17H2,1-4H3,(H,28,34)(H,29,31)/t19-,21-,22-,23+,24-,25+/m0/s1 |
| Total Energy | -1594.501842 |
| Entropy | 3.279658D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1594.500897 |
| Standard InChI Key | InChIKey=RDKPVHDCJGVETL-ZEJZDXSBSA-N |
| Final Isomeric SMILES | CCC1=C[C@H]2C[C@@H]([C@@H]([C@@H]3N=NNN3C(C)(C)C)[NH](C[C@@H]4CCCO4)Cc5occc5)C(=O)N[C@@H]2CC1 |
| SMILES | CCC1=C[C@@H]2[C@@H](CC1)NC(=O)[C@@H](C2)[C@@H]([C@@H]1N=NNN1C(C)(C)C)[NH](Cc1ccco1)C[C@@H]1CCCO1 |
| Gibbs energy | -1594.59868 |
| Thermal correction to Energy | 0.719657 |
| Thermal correction to Enthalpy | 0.720601 |
| Thermal correction to Gibbs energy | 0.622818 |
