| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](c1nnnn1Cc2ccccc2)[NH+](Cc3ccco3)Cc4cc5c(ccc(c5[nH]c4=O)C)C |
| Molar mass | 483.25085 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.12147 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.602457 |
| InChI | InChI=1/C28H35N6O2/c1-4-25(27-30-31-32-34(27)16-21-9-6-5-7-10-21)33(18-23-11-8-14-36-23)17-22-15-24-19(2)12-13-20(3)26(24)29-28(22)35/h5-15,25,27,30-33H,4,16-18H2,1-3H3,(H,29,35)/t25-,27+/m1/s1/f/h29H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1553.945518 |
| Input SMILES | CC[C@H](c1nnnn1Cc1ccccc1)[NH+](Cc1cc2c(C)ccc(c2[nH]c1=O)C)Cc1ccco1 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C28H35N6O2/c1-4-25(27-30-31-32-34(27)16-21-9-6-5-7-10-21)33(18-23-11-8-14-36-23)17-22-15-24-19(2)12-13-20(3)26(24)29-28(22)35/h5-15,25,27,30-33H,4,16-18H2,1-3H3,(H,29,35)/t25-,27+/m1/s1 |
| Total Energy | -1553.916244 |
| Entropy | 3.113399D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1553.9153 |
| Standard InChI Key | InChIKey=SZSXWTUJYKDDKR-VPUSJEBWSA-N |
| Final Isomeric SMILES | CC[C@H]([C@H]1NNNN1Cc2ccccc2)[NH](Cc3occc3)CC4=Cc5c(C)ccc(C)c5NC4=O |
| SMILES | CC[C@H]([C@H]1NNNN1Cc1ccccc1)[NH](Cc1cc2c(C)ccc(c2[nH]c1=O)C)Cc1ccco1 |
| Gibbs energy | -1554.008126 |
| Thermal correction to Energy | 0.631732 |
| Thermal correction to Enthalpy | 0.632676 |
| Thermal correction to Gibbs energy | 0.539849 |
