| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C1CC[NH+](CC1)C)[NH2+][C@H]2CCCc3c2ccs3 |
| Molar mass | 280.19732 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.71985 |
| Number of basis functions | 345 |
| Zero Point Vibrational Energy | 0.464655 |
| InChI | InChI=1/C16H28N2S/c1-12(13-6-9-18(2)10-7-13)17-15-4-3-5-16-14(15)8-11-19-16/h8,11-13,15,18H,3-7,9-10,17H2,1-2H3/t12-,15+/m1/s1 |
| Number of occupied orbitals | 76 |
| Energy at 0K | -1127.63242 |
| Input SMILES | C[NH+]1CCC(CC1)[C@H]([NH2+][C@H]1CCCc2c1ccs2)C |
| Number of orbitals | 345 |
| Number of virtual orbitals | 269 |
| Standard InChI | InChI=1S/C16H28N2S/c1-12(13-6-9-18(2)10-7-13)17-15-4-3-5-16-14(15)8-11-19-16/h8,11-13,15,18H,3-7,9-10,17H2,1-2H3/t12-,15+/m1/s1 |
| Total Energy | -1127.614808 |
| Entropy | 2.183129D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1127.613864 |
| Standard InChI Key | InChIKey=GAVUQNBMDQZJDS-DOMZBBRYSA-N |
| Final Isomeric SMILES | C[C@@H]([NH2][C@H]1CCCc2sccc12)C3CC[NH](C)CC3 |
| SMILES | C[NH]1CCC(CC1)[C@H]([NH2][C@H]1CCC[C]2=[C]1[CH]=[CH][S]2)C |
| Gibbs energy | -1127.678954 |
| Thermal correction to Energy | 0.482266 |
| Thermal correction to Enthalpy | 0.48321 |
| Thermal correction to Gibbs energy | 0.41812 |
