| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)Nc1c(c2c(s1)CN(CC2)C(=O)C)C(=O)[O-] |
| Molar mass | 281.0596 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.28012 |
| Number of basis functions | 315 |
| Zero Point Vibrational Energy | 0.263144 |
| InChI | InChI=1/C12H13N2O4S/c1-6(15)13-11-10(12(17)18)8-3-4-14(7(2)16)5-9(8)19-11/h3-5H2,1-2H3,(H,13,15)/f/h13H |
| Number of occupied orbitals | 74 |
| Energy at 0K | -1267.676308 |
| Input SMILES | CC(=O)Nc1sc2c(c1C(=O)[O-])CCN(C2)C(=O)C |
| Number of orbitals | 315 |
| Number of virtual orbitals | 241 |
| Standard InChI | InChI=1S/C12H13N2O4S/c1-6(15)13-11-10(12(17)18)8-3-4-14(7(2)16)5-9(8)19-11/h3-5H2,1-2H3,(H,13,15) |
| Total Energy | -1267.659775 |
| Entropy | 2.123193D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1267.658831 |
| Standard InChI Key | InChIKey=BVQAZGJTXSLTIM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(=O)Nc1sc2CN(CCc2c1C([O])=O)C(C)=O |
| SMILES | CC(=O)NC1=[C]([C]2=C(S1)C[N]([C](=O)C)CC2)[C]([O])=O |
| Gibbs energy | -1267.722134 |
| Thermal correction to Energy | 0.279677 |
| Thermal correction to Enthalpy | 0.280621 |
| Thermal correction to Gibbs energy | 0.217318 |
