Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CCc1cccc2=C(C[NH+]=c12)C(=O)CS[C@@H]3NN[C@H]([NH+]3CC(=O)[O-])c4ccc(cc4)OC |
Molar mass | 455.1753 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 7.72661 |
Number of basis functions | 538 |
Zero Point Vibrational Energy | 0.522098 |
InChI | InChI=1/C23H27N4O4S/c1-3-14-5-4-6-17-18(11-24-21(14)17)19(28)13-32-23-26-25-22(27(23)12-20(29)30)15-7-9-16(31-2)10-8-15/h4-10,22-27H,3,11-13H2,1-2H3/t22-,23-/m1/s1 |
Number of occupied orbitals | 120 |
Energy at 0K | -1800.630813 |
Input SMILES | CCc1cccc2=C(C[NH+]=c12)C(=O)CS[C@@H]1NN[C@H]([NH+]1CC(=O)[O-])c1ccc(cc1)OC |
Number of orbitals | 538 |
Number of virtual orbitals | 418 |
Standard InChI | InChI=1S/C23H27N4O4S/c1-3-14-5-4-6-17-18(11-24-21(14)17)19(28)13-32-23-26-25-22(27(23)12-20(29)30)15-7-9-16(31-2)10-8-15/h4-10,22-27H,3,11-13H2,1-2H3/t22-,23-/m1/s1 |
Total Energy | -1800.602956 |
Entropy | 3.030052D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1800.602011 |
Standard InChI Key | InChIKey=FRGNHKMGOJULHH-DHIUTWEWSA-N |
Final Isomeric SMILES | CCC1=CC=CC2=C(CN[C]12)C(=O)CS[C@@H]3NN[C@@H]([C]4[CH][CH][C]([CH][CH]4)OC)[NH]3CC([O])=O |
SMILES | CC[C]1=[CH][CH]=[CH][C]2[C]1[NH]CC=2C(=O)CS[C@@H]1NN[C@H]([NH]1C[C]([O])=O)[C]1[CH][CH][C]([CH][CH]1)OC |
Gibbs energy | -1800.692352 |
Thermal correction to Energy | 0.549956 |
Thermal correction to Enthalpy | 0.5509 |
Thermal correction to Gibbs energy | 0.460559 |