| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)OCc2cccc(c2)c3nnc(n3c4ccc(cc4OC)OC)[S-] |
| Molar mass | 460.16949 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.46485 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.509203 |
| InChI | InChI=1/C26H27N3O3S/c1-17(2)19-8-10-21(11-9-19)32-16-18-6-5-7-20(14-18)25-27-28-26(33)29(25)23-13-12-22(30-3)15-24(23)31-4/h5-15,17H,16H2,1-4H3,(H,28,33)/f/h33H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1784.643806 |
| Input SMILES | COc1ccc(c(c1)OC)n1c([S-])nnc1c1cccc(c1)COc1ccc(cc1)C(C)C |
| Number of orbitals | 551 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C26H27N3O3S/c1-17(2)19-8-10-21(11-9-19)32-16-18-6-5-7-20(14-18)25-27-28-26(33)29(25)23-13-12-22(30-3)15-24(23)31-4/h5-15,17H,16H2,1-4H3,(H,28,33) |
| Total Energy | -1784.614729 |
| Entropy | 3.199966D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1784.613784 |
| Standard InChI Key | InChIKey=XALZYOGWYBVQHH-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([C]([CH]1)OC)N2[C](S)[N][N][C]2[C]3[CH][CH][CH][C]([CH]3)CO[C]4[CH][CH][C]([CH][CH]4)C(C)C |
| SMILES | CO[C]1[CH][CH][C]([C]([CH]1)OC)[N@@]1[C](S)[N][N][C]1[C]1[CH][CH][CH][C]([CH]1)CO[C]1[CH][CH][C]([CH][CH]1)C(C)C |
| Gibbs energy | -1784.709191 |
| Thermal correction to Energy | 0.53828 |
| Thermal correction to Enthalpy | 0.539225 |
| Thermal correction to Gibbs energy | 0.443818 |
