| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1n2c(nnc2SCc3c4ccccc4oc3C(=O)[O-])N5CCCCC5 |
| Molar mass | 463.144 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.83004 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.475804 |
| InChI | InChI=1/C24H23N4O4S/c1-31-20-12-6-4-10-18(20)28-23(27-13-7-2-8-14-27)25-26-24(28)33-15-17-16-9-3-5-11-19(16)32-21(17)22(29)30/h3-6,9-12H,2,7-8,13-15H2,1H3 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1836.526785 |
| Input SMILES | COc1ccccc1n1c(SCc2c(oc3c2cccc3)C(=O)[O-])nnc1N1CCCCC1 |
| Number of orbitals | 545 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C24H23N4O4S/c1-31-20-12-6-4-10-18(20)28-23(27-13-7-2-8-14-27)25-26-24(28)33-15-17-16-9-3-5-11-19(16)32-21(17)22(29)30/h3-6,9-12H,2,7-8,13-15H2,1H3 |
| Total Energy | -1836.500083 |
| Entropy | 2.969948D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1836.499139 |
| Standard InChI Key | InChIKey=UBRPGSOXUPNYOB-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1N2[C]([N]N=C2SCC3=C(O[C]4[CH][CH][CH][CH][C]34)C([O])=O)N5CCCCC5 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1N1C(=[N][N][C]1N1CCCCC1)SC[C]1=C(O[C]2[C]1[CH][CH][CH][CH]2)[C]([O])=O |
| Gibbs energy | -1836.587688 |
| Thermal correction to Energy | 0.502506 |
| Thermal correction to Enthalpy | 0.50345 |
| Thermal correction to Gibbs energy | 0.414901 |
