| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cccc(c1)CNC(=O)Cc2cc(nc(n2)SCC(=O)NCC=C)[O-] |
| Molar mass | 401.12835 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.77453 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.416278 |
| InChI | InChI=1/C19H21N4O4S/c1-3-7-20-18(26)12-28-19-22-14(10-17(25)23-19)9-16(24)21-11-13-5-4-6-15(8-13)27-2/h3-6,8,10H,1,7,9,11-12H2,2H3,(H,20,26)(H,21,24)/f/h20-21H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1646.146854 |
| Input SMILES | C=CCNC(=O)CSc1nc(CC(=O)NCc2cccc(c2)OC)cc(n1)[O-] |
| Number of orbitals | 466 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C19H21N4O4S/c1-3-7-20-18(26)12-28-19-22-14(10-17(25)23-19)9-16(24)21-11-13-5-4-6-15(8-13)27-2/h3-6,8,10H,1,7,9,11-12H2,2H3,(H,20,26)(H,21,24) |
| Total Energy | -1646.121088 |
| Entropy | 2.997552D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1646.120143 |
| Standard InChI Key | InChIKey=LHHHTVGVXKVVEN-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]([CH]1)CNC(=O)CC2=CC(=O)[N][C]([N]2)SCC(=O)NCC=C |
| SMILES | C=CC[NH][C](=O)CS[C]1[N][C](=O)[CH]=[C]([N]1)C[C]([NH]C[C]1[CH][CH][CH][C]([CH]1)OC)=O |
| Gibbs energy | -1646.209515 |
| Thermal correction to Energy | 0.442044 |
| Thermal correction to Enthalpy | 0.442988 |
| Thermal correction to Gibbs energy | 0.353617 |
