| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(nc(nc1N2CC[NH+](CC2)C)SCc3ccc(cc3)C(=O)NC[C@H]4CCCO4)C |
| Molar mass | 456.24332 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.04284 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.61066 |
| InChI | InChI=1/C24H34N5O2S/c1-17-18(2)26-24(27-22(17)29-12-10-28(3)11-13-29)32-16-19-6-8-20(9-7-19)23(30)25-15-21-5-4-14-31-21/h6-9,21,28H,4-5,10-16H2,1-3H3,(H,25,30)/t21-/m1/s1/f/h25H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1747.335674 |
| Input SMILES | C[NH+]1CCN(CC1)c1nc(SCc2ccc(cc2)C(=O)NC[C@H]2CCCO2)nc(c1C)C |
| Number of orbitals | 552 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C24H34N5O2S/c1-17-18(2)26-24(27-22(17)29-12-10-28(3)11-13-29)32-16-19-6-8-20(9-7-19)23(30)25-15-21-5-4-14-31-21/h6-9,21,28H,4-5,10-16H2,1-3H3,(H,25,30)/t21-/m1/s1 |
| Total Energy | -1747.30592 |
| Entropy | 3.273386D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1747.304975 |
| Standard InChI Key | InChIKey=VVIHJMAFDFISME-OAQYLSRUSA-N |
| Final Isomeric SMILES | C[C]1[N][C]([N][C]([C]1C)N2CC[NH](C)CC2)SC[C]3[CH][CH][C]([CH][CH]3)C(=O)NC[C@H]4CCCO4 |
| SMILES | C[NH]1CCN(CC1)[C]1[N][C]([N][C]([C]1C)C)SC[C]1[CH][CH][C]([CH][CH]1)C(=O)NC[C@H]1CCCO1 |
| Gibbs energy | -1747.402571 |
| Thermal correction to Energy | 0.640415 |
| Thermal correction to Enthalpy | 0.641359 |
| Thermal correction to Gibbs energy | 0.543764 |
