| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@](COc1ccccc1)(c2ccc3c(c2)CN(CCO3)Cc4nc5ccccc5s4)O |
| Molar mass | 446.16641 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.46624 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.509493 |
| InChI | InChI=1/C26H26N2O3S/c1-26(29,18-31-21-7-3-2-4-8-21)20-11-12-23-19(15-20)16-28(13-14-30-23)17-25-27-22-9-5-6-10-24(22)32-25/h2-12,15,29H,13-14,16-18H2,1H3/t26-/m1/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1730.179528 |
| Input SMILES | C[C@](c1ccc2c(c1)CN(CCO2)Cc1nc2c(s1)cccc2)(COc1ccccc1)O |
| Number of orbitals | 536 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C26H26N2O3S/c1-26(29,18-31-21-7-3-2-4-8-21)20-11-12-23-19(15-20)16-28(13-14-30-23)17-25-27-22-9-5-6-10-24(22)32-25/h2-12,15,29H,13-14,16-18H2,1H3/t26-/m1/s1 |
| Total Energy | -1730.153846 |
| Entropy | 2.924669D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1730.152901 |
| Standard InChI Key | InChIKey=VTTWVQHAUQBSFU-AREMUKBSSA-N |
| Final Isomeric SMILES | C[C@@](O)(CO[C]1[CH][CH][CH][CH][CH]1)[C]2[CH][CH][C]3OCCN(C[C]3[CH]2)CC4=N[C]5[CH][CH][CH][CH][C]5S4 |
| SMILES | C[C@]([C]1[CH][CH][C]2[C]([CH]1)CN(CCO2)CC1=N[C]2[C]([CH][CH][CH][CH]2)S1)(CO[C]1[CH][CH][CH][CH][CH]1)O |
| Gibbs energy | -1730.2401 |
| Thermal correction to Energy | 0.535175 |
| Thermal correction to Enthalpy | 0.536119 |
| Thermal correction to Gibbs energy | 0.44892 |
