| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)n2c(=O)c3c4c(sc3nc2SCC(=O)N/N=C/c5ccc(cc5)C(=O)[O-])CCCC4 |
| Molar mass | 517.10042 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.11384 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.462728 |
| InChI | InChI=1/C26H21N4O4S2/c31-21(29-27-14-16-10-12-17(13-11-16)25(33)34)15-35-26-28-23-22(19-8-4-5-9-20(19)36-23)24(32)30(26)18-6-2-1-3-7-18/h1-3,6-7,10-14H,4-5,8-9,15H2,(H,29,31)/f/h29H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2308.664544 |
| Input SMILES | O=C(CSc1nc2sc3c(c2c(=O)n1c1ccccc1)CCCC3)N/N=C/c1ccc(cc1)C(=O)[O-] |
| Number of orbitals | 590 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C26H21N4O4S2/c31-21(29-27-14-16-10-12-17(13-11-16)25(33)34)15-35-26-28-23-22(19-8-4-5-9-20(19)36-23)24(32)30(26)18-6-2-1-3-7-18/h1-3,6-7,10-14H,4-5,8-9,15H2,(H,29,31) |
| Total Energy | -2308.634709 |
| Entropy | 3.301761D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2308.633765 |
| Standard InChI Key | InChIKey=OQFIBOTXAJTNDM-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(CS[C]1[N][C]2SC3=C(CCCC3)[C]2C(=O)N1[C]4[CH][CH][CH][CH][CH]4)N\N=C\[C]5[CH][CH][C]([CH][CH]5)[C](=O)=O |
| SMILES | O=C(CS[C]1[N][C]2SC3=[C]([C]2C(=O)N1[C]1[CH][CH][CH][CH][CH]1)CCCC3)N/N=C/[C]1[CH][CH][C]([CH][CH]1)[C](=O)=O |
| Gibbs energy | -2308.732207 |
| Thermal correction to Energy | 0.492563 |
| Thermal correction to Enthalpy | 0.493507 |
| Thermal correction to Gibbs energy | 0.395064 |
