| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1CCC2(CC1)N3[C@H](CC(=N3)c4ccc(cc4)Sc5ccccc5)c6ccccc6O2 |
| Molar mass | 456.21096 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33589 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.571928 |
| InChI | InChI=1/C28H30N3OS/c1-2-30-18-16-28(17-19-30)31-26(24-10-6-7-11-27(24)32-28)20-25(29-31)21-12-14-23(15-13-21)33-22-8-4-3-5-9-22/h3-15,26,30H,2,16-20H2,1H3/t26-/m1/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1712.724258 |
| Input SMILES | CC[NH+]1CCC2(CC1)Oc1ccccc1[C@@H]1N2N=C(C1)c1ccc(cc1)Sc1ccccc1 |
| Number of orbitals | 559 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C28H30N3OS/c1-2-30-18-16-28(17-19-30)31-26(24-10-6-7-11-27(24)32-28)20-25(29-31)21-12-14-23(15-13-21)33-22-8-4-3-5-9-22/h3-15,26,30H,2,16-20H2,1H3/t26-/m1/s1 |
| Total Energy | -1712.698322 |
| Entropy | 2.942043D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1712.697378 |
| Standard InChI Key | InChIKey=NDKFOFSIQPYHDZ-AREMUKBSSA-N |
| Final Isomeric SMILES | CC[NH]1CCC2(CC1)O[C]3[CH][CH][CH][CH][C]3[C@H]4CC(=NN24)[C]5[CH][CH][C]([CH][CH]5)S[C]6[CH][CH][CH][CH][CH]6 |
| SMILES | CC[NH]1CCC2(CC1)O[C]1[CH][CH][CH][CH][C]1[C@@H]1N2N=C(C1)[C]1[CH][CH][C]([CH][CH]1)S[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1712.785095 |
| Thermal correction to Energy | 0.597863 |
| Thermal correction to Enthalpy | 0.598808 |
| Thermal correction to Gibbs energy | 0.511091 |
