| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)[C@@H]2C(=C(N=C3N2C(=CS3)/C=C(/NCCN4CCOCC4)\[O-])C)C(=O)OC(C)C |
| Molar mass | 511.2379 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.14539 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.635824 |
| InChI | InChI=1/C27H35N4O4S/c1-17(2)35-26(33)24-20(5)29-27-31(25(24)22-7-6-18(3)14-19(22)4)21(16-36-27)15-23(32)28-8-9-30-10-12-34-13-11-30/h6-7,14-17,25,28H,8-13H2,1-5H3/t25-/m1/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1956.948367 |
| Input SMILES | CC(OC(=O)C1=C(C)N=C2N([C@@H]1c1ccc(cc1C)C)C(=CS2)/C=C(/NCCN1CCOCC1)\[O-])C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C27H35N4O4S/c1-17(2)35-26(33)24-20(5)29-27-31(25(24)22-7-6-18(3)14-19(22)4)21(16-36-27)15-23(32)28-8-9-30-10-12-34-13-11-30/h6-7,14-17,25,28H,8-13H2,1-5H3/t25-/m1/s1 |
| Total Energy | -1956.914079 |
| Entropy | 3.590005D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1956.913135 |
| Standard InChI Key | InChIKey=VXZYVRJDYUEATN-RUZDIDTESA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([C](C)[CH]1)[C@@H]2[C]([C](C)[N][C]3SC=C([CH][C]([O])NCCN4CCOCC4)N23)C(=O)OC(C)C |
| SMILES | CC(O[C]([C]1[C]([N][C]2[N]([C@@H]1[C]1[CH][CH][C]([CH][C]1C)C)[C](=CS2)[CH][C]([O])NCCN1CCOCC1)C)=O)C |
| Gibbs energy | -1957.020171 |
| Thermal correction to Energy | 0.670112 |
| Thermal correction to Enthalpy | 0.671056 |
| Thermal correction to Gibbs energy | 0.564019 |
