| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)N(CC(=O)[O-])C(=O)c1cc2c(s1)CCC2 |
| Molar mass | 280.10074 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.52638 |
| Number of basis functions | 325 |
| Zero Point Vibrational Energy | 0.325348 |
| InChI | InChI=1/C14H18NO3S/c1-3-9(2)15(8-13(16)17)14(18)12-7-10-5-4-6-11(10)19-12/h7,9H,3-6,8H2,1-2H3/t9-/m0/s1 |
| Number of occupied orbitals | 75 |
| Energy at 0K | -1216.893543 |
| Input SMILES | CC[C@@H](N(C(=O)c1sc2c(c1)CCC2)CC(=O)[O-])C |
| Number of orbitals | 325 |
| Number of virtual orbitals | 250 |
| Standard InChI | InChI=1S/C14H18NO3S/c1-3-9(2)15(8-13(16)17)14(18)12-7-10-5-4-6-11(10)19-12/h7,9H,3-6,8H2,1-2H3/t9-/m0/s1 |
| Total Energy | -1216.875595 |
| Entropy | 2.235754D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1216.874651 |
| Standard InChI Key | InChIKey=PRAUCPPXQHCLKP-VIFPVBQESA-N |
| Final Isomeric SMILES | CC[C@H](C)N(C[C]([O])[O])C(=O)c1sc2CCCc2c1 |
| SMILES | CC[C@@H]([N]([C](=O)C1=[CH][C]2=C(S1)CCC2)C[C]([O])[O])C |
| Gibbs energy | -1216.94131 |
| Thermal correction to Energy | 0.343296 |
| Thermal correction to Enthalpy | 0.34424 |
| Thermal correction to Gibbs energy | 0.277582 |
