| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1c2csc3c2c(=O)[nH]c(n3)C[NH+](Cc4ccccc4)C[C@@H](CN5CCOCC5)O |
| Molar mass | 505.22734 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.0333 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.625513 |
| InChI | InChI=1/C28H33N4O3S/c1-20-7-5-6-10-23(20)24-19-36-28-26(24)27(34)29-25(30-28)18-32(15-21-8-3-2-4-9-21)17-22(33)16-31-11-13-35-14-12-31/h2-10,19,22,32-33H,11-18H2,1H3,(H,29,30,34)/t22-/m1/s1/f/h29H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1918.603926 |
| Input SMILES | O[C@H](CN1CCOCC1)C[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccccc1C)Cc1ccccc1 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C28H33N4O3S/c1-20-7-5-6-10-23(20)24-19-36-28-26(24)27(34)29-25(30-28)18-32(15-21-8-3-2-4-9-21)17-22(33)16-31-11-13-35-14-12-31/h2-10,19,22,32-33H,11-18H2,1H3,(H,29,30,34)/t22-/m1/s1 |
| Total Energy | -1918.573407 |
| Entropy | 3.322791D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1918.572463 |
| Standard InChI Key | InChIKey=GIFMEBCRBIQYRO-JOCHJYFZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1C2=CS[C]3N=C(C[NH](C[C]4[CH][CH][CH][CH][CH]4)C[C@H](O)CN5CCOCC5)NC(=O)[C]23 |
| SMILES | O[C@H](CN1CCOCC1)C[NH](C[C]1[CH][CH][CH][CH][CH]1)CC1=N[C]2[C]([C](=CS2)[C]2[CH][CH][CH][CH][C]2C)C(=O)N1 |
| Gibbs energy | -1918.671532 |
| Thermal correction to Energy | 0.656031 |
| Thermal correction to Enthalpy | 0.656975 |
| Thermal correction to Gibbs energy | 0.557906 |
