| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(sc(n1)c2ccccc2)C(=O)/N=c/3\[nH]c4ccccc4s3 |
| Molar mass | 363.14391 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.14597 |
| Number of basis functions | 418 |
| Zero Point Vibrational Energy | 0.445942 |
| InChI | InChI=1/C18H25N3OS2/c1-11-15(24-17(19-11)12-7-3-2-4-8-12)16(22)21-18-20-13-9-5-6-10-14(13)23-18/h12-14H,2-10H2,1H3,(H,20,21,22)/t13-,14-/m1/s1/f/h20H |
| Number of occupied orbitals | 97 |
| Energy at 0K | -1729.017872 |
| Input SMILES | Cc1nc(sc1C(=O)/N=c\1/sc2c([nH]1)cccc2)c1ccccc1 |
| Number of orbitals | 418 |
| Number of virtual orbitals | 321 |
| Standard InChI | InChI=1S/C18H25N3OS2/c1-11-15(24-17(19-11)12-7-3-2-4-8-12)16(22)21-18-20-13-9-5-6-10-14(13)23-18/h12-14H,2-10H2,1H3,(H,20,21,22)/t13-,14-/m1/s1 |
| Total Energy | -1728.996543 |
| Entropy | 2.562435D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1728.995599 |
| Standard InChI Key | InChIKey=CTQKNYRDCHLSMA-ZIAGYGMSSA-N |
| Final Isomeric SMILES | Cc1nc(sc1C(=O)[N][C]2N[C@@H]3CCCC[C@H]3S2)C4CCCCC4 |
| SMILES | O=C(C1=[C]([N]=[C](S1)C1CCCCC1)C)[N][C]1[NH][C@H]2[C@H](S1)CCCC2 |
| Gibbs energy | -1729.071998 |
| Thermal correction to Energy | 0.467272 |
| Thermal correction to Enthalpy | 0.468216 |
| Thermal correction to Gibbs energy | 0.391816 |
