| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c2c(sc1C(=O)NNC(=O)CCN3C(=O)C4(CCCCC4)NC3=O)CCCC2 |
| Molar mass | 418.16748 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.43114 |
| Number of basis functions | 491 |
| Zero Point Vibrational Energy | 0.490685 |
| InChI | InChI=1/C20H26N4O4S/c25-16(22-23-17(26)15-12-13-6-2-3-7-14(13)29-15)8-11-24-18(27)20(21-19(24)28)9-4-1-5-10-20/h12H,1-11H2,(H,21,28)(H,22,25)(H,23,26)/f/h21-23H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1686.857923 |
| Input SMILES | O=C(CCN1C(=O)NC2(C1=O)CCCCC2)NNC(=O)c1cc2c(s1)CCCC2 |
| Number of orbitals | 491 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C20H26N4O4S/c25-16(22-23-17(26)15-12-13-6-2-3-7-14(13)29-15)8-11-24-18(27)20(21-19(24)28)9-4-1-5-10-20/h12H,1-11H2,(H,21,28)(H,22,25)(H,23,26) |
| Total Energy | -1686.832088 |
| Entropy | 2.974610D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1686.831143 |
| Standard InChI Key | InChIKey=FSEWEDMBZOYCKL-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(CCN1C(=O)NC2(CCCCC2)C1=O)NNC(=O)c3sc4CCCCc4c3 |
| SMILES | O=C(CCN1C(=O)NC2(C1=O)CCCCC2)NNC(=O)C1=[CH][C]2=C(S1)CCCC2 |
| Gibbs energy | -1686.919831 |
| Thermal correction to Energy | 0.516521 |
| Thermal correction to Enthalpy | 0.517465 |
| Thermal correction to Gibbs energy | 0.428778 |
