| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCNC(=S)N1CCC2(CC1)[NH2+][C@@H](C(=O)N2CCCOC)Cc3ccccc3 |
| Molar mass | 405.23242 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.69971 |
| Number of basis functions | 490 |
| Zero Point Vibrational Energy | 0.575387 |
| InChI | InChI=1/C21H34N4O2S/c1-3-22-20(28)24-13-10-21(11-14-24)23-18(16-17-8-5-4-6-9-17)19(26)25(21)12-7-15-27-2/h4-6,8-9,18,22,28H,3,7,10-16,23H2,1-2H3/t18-/m1/s1 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1578.707165 |
| Input SMILES | COCCCN1C(=O)[C@H]([NH2+]C21CCN(CC2)C(=S)NCC)Cc1ccccc1 |
| Number of orbitals | 490 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C21H34N4O2S/c1-3-22-20(28)24-13-10-21(11-14-24)23-18(16-17-8-5-4-6-9-17)19(26)25(21)12-7-15-27-2/h4-6,8-9,18,22,28H,3,7,10-16,23H2,1-2H3/t18-/m1/s1 |
| Total Energy | -1578.680177 |
| Entropy | 3.018850D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1578.679233 |
| Standard InChI Key | InChIKey=PBDIMWAHGJBTQQ-GOSISDBHSA-N |
| Final Isomeric SMILES | CCN[C](S)N1CCC2(CC1)[NH2][C@H](C[C]3[CH][CH][CH][CH][CH]3)C(=O)N2CCCOC |
| SMILES | COCCCN1C(=O)[C@H]([NH2][C@@]21CCN(CC2)[C]([NH]CC)S)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1578.76924 |
| Thermal correction to Energy | 0.602375 |
| Thermal correction to Enthalpy | 0.603319 |
| Thermal correction to Gibbs energy | 0.513312 |
