Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | C[C@@H](CNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3cccn3C)Oc4ccccc4Cl |
Molar mass | 459.21629 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.80909 |
Number of basis functions | 548 |
Zero Point Vibrational Energy | 0.588907 |
InChI | InChI=1/C24H32ClN4O3/c1-17(32-21-8-4-3-6-19(21)25)14-27-22(30)18-15-29(16-24(18)9-11-26-12-10-24)23(31)20-7-5-13-28(20)2/h3-8,13,17-18H,9-12,14-16,26H2,1-2H3,(H,27,30)/t17-,18+/m0/s1/f/h27H |
Number of occupied orbitals | 122 |
Energy at 0K | -1828.570348 |
Input SMILES | C[C@H](Oc1ccccc1Cl)CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cccn1C |
Number of orbitals | 548 |
Number of virtual orbitals | 426 |
Standard InChI | InChI=1S/C24H32ClN4O3/c1-17(32-21-8-4-3-6-19(21)25)14-27-22(30)18-15-29(16-24(18)9-11-26-12-10-24)23(31)20-7-5-13-28(20)2/h3-8,13,17-18H,9-12,14-16,26H2,1-2H3,(H,27,30)/t17-,18+/m0/s1 |
Total Energy | -1828.541918 |
Entropy | 3.053295D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1828.540974 |
Standard InChI Key | InChIKey=INUOODVYUDWUPQ-ZWKOTPCHSA-N |
Final Isomeric SMILES | C[C@@H](CNC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)[C]3[CH][CH][CH]N3C)O[C]4[CH][CH][CH][CH][C]4Cl |
SMILES | C[C@H](O[C]1[CH][CH][CH][CH][C]1Cl)CNC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][CH][N]1C |
Gibbs energy | -1828.632008 |
Thermal correction to Energy | 0.617337 |
Thermal correction to Enthalpy | 0.618281 |
Thermal correction to Gibbs energy | 0.527247 |