| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOCCCNC(=O)c1c2c(sc1NC(=O)c3cc(n[nH]3)c4cccc(c4O)C)CCC2 |
| Molar mass | 468.18313 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14242 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.536316 |
| InChI | InChI=1/C24H28N4O4S/c1-3-32-12-6-11-25-23(31)20-16-9-5-10-19(16)33-24(20)26-22(30)18-13-17(27-28-18)15-8-4-7-14(2)21(15)29/h4,7-8,13,29H,3,5-6,9-12H2,1-2H3,(H,25,31)(H,26,30)(H,27,28)/f/h25-26,28H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1839.374312 |
| Input SMILES | CCOCCCNC(=O)c1c(sc2c1CCC2)NC(=O)c1[nH]nc(c1)c1cccc(c1O)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C24H28N4O4S/c1-3-32-12-6-11-25-23(31)20-16-9-5-10-19(16)33-24(20)26-22(30)18-13-17(27-28-18)15-8-4-7-14(2)21(15)29/h4,7-8,13,29H,3,5-6,9-12H2,1-2H3,(H,25,31)(H,26,30)(H,27,28) |
| Total Energy | -1839.343639 |
| Entropy | 3.352373D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1839.342694 |
| Standard InChI Key | InChIKey=RKMUHKMDKOZPAO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOCCCN[C]([O])[C]1[C](NC(=O)[C]2[CH][C]([N]N2)[C]3[CH][CH][CH][C](C)[C]3O)SC4=C1CCC4 |
| SMILES | CCOCCCN[C]([O])[C]1[C](SC2=[C]1CCC2)NC(=O)[C]1[CH][C]([N][NH]1)[C]1[CH][CH][CH][C]([C]1O)C |
| Gibbs energy | -1839.442645 |
| Thermal correction to Energy | 0.566989 |
| Thermal correction to Enthalpy | 0.567934 |
| Thermal correction to Gibbs energy | 0.467983 |
