| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(=O)[nH]c(n1)SCC(=O)NCCNC(=O)C)CCC(=O)O |
| Molar mass | 356.11544 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.89073 |
| Number of basis functions | 404 |
| Zero Point Vibrational Energy | 0.377317 |
| InChI | InChI=1/C14H20N4O5S/c1-8-10(3-4-12(21)22)13(23)18-14(17-8)24-7-11(20)16-6-5-15-9(2)19/h3-7H2,1-2H3,(H,15,19)(H,16,20)(H,21,22)(H,17,18,23)/f/h15-16,18,21H |
| Number of occupied orbitals | 94 |
| Energy at 0K | -1531.131016 |
| Input SMILES | O=C(CSc1nc(C)c(c(=O)[nH]1)CCC(=O)O)NCCNC(=O)C |
| Number of orbitals | 404 |
| Number of virtual orbitals | 310 |
| Standard InChI | InChI=1S/C14H20N4O5S/c1-8-10(3-4-12(21)22)13(23)18-14(17-8)24-7-11(20)16-6-5-15-9(2)19/h3-7H2,1-2H3,(H,15,19)(H,16,20)(H,21,22)(H,17,18,23) |
| Total Energy | -1531.10551 |
| Entropy | 3.059701D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1531.104566 |
| Standard InChI Key | InChIKey=AYGHFQPOUQRLQP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(=O)NCCNC(=O)CS[C]1[N]C(=C(CCC(O)=O)C(=O)N1)C |
| SMILES | O=C(CS[C]1[N]C(=C(C(=O)N1)CCC(=O)O)C)NCCNC(=O)C |
| Gibbs energy | -1531.195791 |
| Thermal correction to Energy | 0.402823 |
| Thermal correction to Enthalpy | 0.403768 |
| Thermal correction to Gibbs energy | 0.312542 |
