| 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+]4CCN(CC4)C(=O)c5ccco5 |
| Molar mass | 493.28014 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.27843 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.650272 |
| InChI | InChI=1/C26H38N7O3/c1-5-17-8-9-20-18(15-17)16-19(24(34)27-20)22(23-28-29-30-33(23)26(2,3)4)31-10-12-32(13-11-31)25(35)21-7-6-14-36-21/h6-7,14-16,19-20,22-23,31H,5,8-13H2,1-4H3,(H,27,34)(H,28,30)/t19-,20+,22-,23-/m1/s1/f/h27,30H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1609.404415 |
| Input SMILES | CCc1ccc2=[NH+]C(=O)[C@H](C=c2c1)[C@H]([C@@H]1N=NNN1C(C)(C)C)[NH+]1CCN(CC1)C(=O)c1ccco1 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C26H38N7O3/c1-5-17-8-9-20-18(15-17)16-19(24(34)27-20)22(23-28-29-30-33(23)26(2,3)4)31-10-12-32(13-11-31)25(35)21-7-6-14-36-21/h6-7,14-16,19-20,22-23,31H,5,8-13H2,1-4H3,(H,27,34)(H,28,30)/t19-,20+,22-,23-/m1/s1 |
| Total Energy | -1609.373182 |
| Entropy | 3.258897D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1609.372238 |
| Standard InChI Key | InChIKey=RAOKRPHRSICKRJ-IRMYBRCSSA-N |
| Final Isomeric SMILES | CCC1=CC2=C[C@H]([C@H]([C@@H]3N=NNN3C(C)(C)C)[NH]4CCN(CC4)C(=O)c5occc5)C(=O)N[C@H]2CC1 |
| SMILES | CCC1=CC2=C[C@@H](C(=O)N[C@H]2CC1)[C@H]([C@@H]1N=NNN1C(C)(C)C)[NH]1CCN(CC1)C(=O)c1ccco1 |
| Gibbs energy | -1609.469402 |
| Thermal correction to Energy | 0.681506 |
| Thermal correction to Enthalpy | 0.68245 |
| Thermal correction to Gibbs energy | 0.585286 |
