| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(o1)[C@@H](C(=O)NC2CCCC2)N(c3ccc4c(c3)OCO4)C(=O)c5c(c(ns5)C(=O)N)N |
| Molar mass | 511.15256 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.28092 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.516552 |
| InChI | InChI=1/C24H25N5O6S/c1-12-6-8-16(35-12)20(23(31)27-13-4-2-3-5-13)29(14-7-9-15-17(10-14)34-11-33-15)24(32)21-18(25)19(22(26)30)28-36-21/h6-10,13,20H,2-5,11,25H2,1H3,(H2,26,30)(H,27,31)/t20-/m0/s1/f/h27H,26H2 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2041.792549 |
| Input SMILES | O=C([C@@H](N(C(=O)c1snc(c1N)C(=O)N)c1ccc2c(c1)OCO2)c1ccc(o1)C)NC1CCCC1 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C24H25N5O6S/c1-12-6-8-16(35-12)20(23(31)27-13-4-2-3-5-13)29(14-7-9-15-17(10-14)34-11-33-15)24(32)21-18(25)19(22(26)30)28-36-21/h6-10,13,20H,2-5,11,25H2,1H3,(H2,26,30)(H,27,31)/t20-/m0/s1 |
| Total Energy | -2041.760876 |
| Entropy | 3.428174D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2041.759932 |
| Standard InChI Key | InChIKey=URLKUOVKACRZCX-FQEVSTJZSA-N |
| Final Isomeric SMILES | Cc1oc(cc1)[C@H](N([C]2[CH][CH][C]3OCO[C]3[CH]2)C(=O)[C]4S[N][C]([C]4N)C(N)=O)C(=O)NC5CCCC5 |
| SMILES | O=[C]([NH]C1CCCC1)[C@@H](N(C(=O)[C]1[C]([NH2])[C]([N]S1)[C]([NH2])=O)[C]1[CH][CH][C]2[C]([CH]1)OCO2)C1=[CH][CH]=C(O1)C |
| Gibbs energy | -2041.862143 |
| Thermal correction to Energy | 0.548225 |
| Thermal correction to Enthalpy | 0.549169 |
| Thermal correction to Gibbs energy | 0.446958 |
