| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c(ncs1)/C=C/C(=O)Nc2c(c3c(s2)CCCCC3)C(=O)N |
| Molar mass | 347.07622 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.90486 |
| Number of basis functions | 387 |
| Zero Point Vibrational Energy | 0.338641 |
| InChI | InChI=1/C16H17N3O2S2/c17-15(21)14-11-4-2-1-3-5-12(11)23-16(14)19-13(20)7-6-10-8-22-9-18-10/h6-9H,1-5H2,(H2,17,21)(H,19,20)/b7-6+/f/h19H,17H2 |
| Number of occupied orbitals | 91 |
| Energy at 0K | -1723.556153 |
| Input SMILES | O=C(Nc1sc2c(c1C(=O)N)CCCCC2)/C=C/c1cscn1 |
| Number of orbitals | 387 |
| Number of virtual orbitals | 296 |
| Standard InChI | InChI=1S/C16H17N3O2S2/c17-15(21)14-11-4-2-1-3-5-12(11)23-16(14)19-13(20)7-6-10-8-22-9-18-10/h6-9H,1-5H2,(H2,17,21)(H,19,20)/b7-6+ |
| Total Energy | -1723.536115 |
| Entropy | 2.428811D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1723.535171 |
| Standard InChI Key | InChIKey=YXCQEVNJZRBPTL-VOTSOKGWSA-N |
| Final Isomeric SMILES | NC(=O)[C]1[C](NC(=O)\C=C\c2cscn2)SC3=C1CCCCC3 |
| SMILES | O=C(N[C]1SC2=[C]([C]1C(=O)N)CCCCC2)/C=C/[C]1=CS[CH]=[N]1 |
| Gibbs energy | -1723.607586 |
| Thermal correction to Energy | 0.358679 |
| Thermal correction to Enthalpy | 0.359623 |
| Thermal correction to Gibbs energy | 0.287208 |
