| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1=C([C@@H](N2C(=CSC2=N1)/C=C(/NCCCN3CCCC3=O)\[O-])c4ccc(cc4C)C)C(=O)OC |
| Molar mass | 509.22225 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.16471 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.611416 |
| InChI | InChI=1/C27H33N4O4S/c1-5-21-24(26(34)35-4)25(20-10-9-17(2)14-18(20)3)31-19(16-36-27(31)29-21)15-22(32)28-11-7-13-30-12-6-8-23(30)33/h9-10,14-16,25,28H,5-8,11-13H2,1-4H3/t25-/m0/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1955.852272 |
| Input SMILES | COC(=O)C1=C(CC)N=C2N([C@H]1c1ccc(cc1C)C)C(=CS2)/C=C(/NCCCN1CCCC1=O)\[O-] |
| Number of orbitals | 610 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C27H33N4O4S/c1-5-21-24(26(34)35-4)25(20-10-9-17(2)14-18(20)3)31-19(16-36-27(31)29-21)15-22(32)28-11-7-13-30-12-6-8-23(30)33/h9-10,14-16,25,28H,5-8,11-13H2,1-4H3/t25-/m0/s1 |
| Total Energy | -1955.817799 |
| Entropy | 3.618212D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1955.816855 |
| Standard InChI Key | InChIKey=GFCFUJDEKRUIHG-VWLOTQADSA-N |
| Final Isomeric SMILES | CC[C]1[N][C]2SC=C([CH][C]([O])NCCCN3CCCC3=O)N2[C@@H]([C]4[CH][CH][C](C)[CH][C]4C)[C]1C(=O)OC |
| SMILES | CO[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])NCCC[N]1[C](=O)CCC1)CC)=O |
| Gibbs energy | -1955.924732 |
| Thermal correction to Energy | 0.645889 |
| Thermal correction to Enthalpy | 0.646833 |
| Thermal correction to Gibbs energy | 0.538956 |
