| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C[NH+](Cc1[nH]c(=O)c2c(csc2n1)c3ccccc3)C4CCCCC4)O |
| Molar mass | 412.20587 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.9367 |
| Number of basis functions | 499 |
| Zero Point Vibrational Energy | 0.544607 |
| InChI | InChI=1/C23H30N3O2S/c1-2-18(27)13-26(17-11-7-4-8-12-17)14-20-24-22(28)21-19(15-29-23(21)25-20)16-9-5-3-6-10-16/h3,5-6,9-10,15,17-18,26-27H,2,4,7-8,11-14H2,1H3,(H,24,25,28)/t18-/m1/s1/f/h24H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1598.31301 |
| Input SMILES | CC[C@H](C[NH+](C1CCCCC1)Cc1nc2scc(c2c(=O)[nH]1)c1ccccc1)O |
| Number of orbitals | 499 |
| Number of virtual orbitals | 389 |
| Standard InChI | InChI=1S/C23H30N3O2S/c1-2-18(27)13-26(17-11-7-4-8-12-17)14-20-24-22(28)21-19(15-29-23(21)25-20)16-9-5-3-6-10-16/h3,5-6,9-10,15,17-18,26-27H,2,4,7-8,11-14H2,1H3,(H,24,25,28)/t18-/m1/s1 |
| Total Energy | -1598.287463 |
| Entropy | 2.856918D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1598.286519 |
| Standard InChI Key | InChIKey=ZKKROZFUUBBYJU-GOSISDBHSA-N |
| Final Isomeric SMILES | CC[C@@H](O)C[NH](CC1=N[C]2SC=C([C]3[CH][CH][CH][CH][CH]3)[C]2C(=O)N1)C4CCCCC4 |
| SMILES | CC[C@H](C[NH](C1CCCCC1)CC1=N[C]2[C]([C](=CS2)[C]2[CH][CH][CH][CH][CH]2)C(=O)N1)O |
| Gibbs energy | -1598.371698 |
| Thermal correction to Energy | 0.570154 |
| Thermal correction to Enthalpy | 0.571098 |
| Thermal correction to Gibbs energy | 0.485919 |
