| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2=[NH+]C(=O)[C@@H](C=c2c1)[C@H]([C@@H]3N=NNN3C(C)(C)C)[NH+]4CCN(CC4)c5cccc(c5C)C |
| Molar mass | 489.32161 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.96088 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.698964 |
| InChI | InChI=1/C28H39N7O/c1-18-10-11-23-21(16-18)17-22(27(36)29-23)25(26-30-31-32-35(26)28(4,5)6)34-14-12-33(13-15-34)24-9-7-8-19(2)20(24)3/h7-11,16-17,22,25-26,34H,12-15H2,1-6H3,(H,29,36)(H,30,32)/t22-,25+,26+/m0/s1/f/h29,32H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1537.712974 |
| Input SMILES | Cc1ccc2=[NH+]C(=O)[C@@H](C=c2c1)[C@H]([C@@H]1N=NNN1C(C)(C)C)[NH+]1CCN(CC1)c1cccc(c1C)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C28H39N7O/c1-18-10-11-23-21(16-18)17-22(27(36)29-23)25(26-30-31-32-35(26)28(4,5)6)34-14-12-33(13-15-34)24-9-7-8-19(2)20(24)3/h7-11,16-17,22,25-26,34H,12-15H2,1-6H3,(H,29,36)(H,30,32)/t22-,25+,26+/m0/s1 |
| Total Energy | -1537.680666 |
| Entropy | 3.322220D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1537.679722 |
| Standard InChI Key | InChIKey=QRFQDVBPDDOTMJ-HDYLNDSGSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([C]1C)N2CC[NH](CC2)[C@H]([C@@H]3C=C4C=C(C)[CH][CH][C]4NC3=O)[C@@H]5N=NNN5C(C)(C)C |
| SMILES | O=C1N[C]2[CH][CH][C](=[CH][C]2=C[C@H]1[C@H]([C@@H]1N=NNN1C(C)(C)C)[NH]1CC[N@](CC1)[C]1[CH][CH][CH][C]([C]1C)C)C |
| Gibbs energy | -1537.778774 |
| Thermal correction to Energy | 0.731272 |
| Thermal correction to Enthalpy | 0.732216 |
| Thermal correction to Gibbs energy | 0.633164 |
