| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@H]2C(=C(N=C3N2C(=CS3)/C=C(/NCCCN4CCCC4=O)\[O-])C)C(=O)OC(C)C |
| Molar mass | 509.22225 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.15029 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.61044 |
| InChI | InChI=1/C27H33N4O4S/c1-17(2)35-26(34)24-19(4)29-27-31(25(24)20-10-8-18(3)9-11-20)21(16-36-27)15-22(32)28-12-6-14-30-13-5-7-23(30)33/h8-11,15-17,25,28H,5-7,12-14H2,1-4H3/t25-/m0/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1955.867132 |
| Input SMILES | CC(OC(=O)C1=C(C)N=C2N([C@H]1c1ccc(cc1)C)C(=CS2)/C=C(/NCCCN1CCCC1=O)\[O-])C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C27H33N4O4S/c1-17(2)35-26(34)24-19(4)29-27-31(25(24)20-10-8-18(3)9-11-20)21(16-36-27)15-22(32)28-12-6-14-30-13-5-7-23(30)33/h8-11,15-17,25,28H,5-7,12-14H2,1-4H3/t25-/m0/s1 |
| Total Energy | -1955.83288 |
| Entropy | 3.620023D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1955.831936 |
| Standard InChI Key | InChIKey=BVALZAIULGQYCY-VWLOTQADSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]2[C]([C](C)[N][C]3SC=C([CH][C]([O])NCCCN4CCCC4=O)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][CH]1)C)[C](=CS2)[CH][C]([O])NCCC[N]1[C](=O)CCC1)C)=O)C |
| Gibbs energy | -1955.939867 |
| Thermal correction to Energy | 0.644693 |
| Thermal correction to Enthalpy | 0.645637 |
| Thermal correction to Gibbs energy | 0.537705 |
