Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CCCCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2c(c3c(s2)C[NH+](CC3)C)C(=O)NC |
Molar mass | 493.19432 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.90433 |
Number of basis functions | 569 |
Zero Point Vibrational Energy | 0.595989 |
InChI | InChI=1/C23H33N4O4S2/c1-5-7-13-27(6-2)33(30,31)17-10-8-16(9-11-17)21(28)25-23-20(22(29)24-3)18-12-14-26(4)15-19(18)32-23/h8-11,26H,5-7,12-15H2,1-4H3,(H,24,29)(H,25,28)/f/h24-25H |
Number of occupied orbitals | 131 |
Energy at 0K | -2201.604855 |
Input SMILES | CCCCN(S(=O)(=O)c1ccc(cc1)C(=O)Nc1sc2c(c1C(=O)NC)CC[NH+](C2)C)CC |
Number of orbitals | 569 |
Number of virtual orbitals | 438 |
Standard InChI | InChI=1S/C23H33N4O4S2/c1-5-7-13-27(6-2)33(30,31)17-10-8-16(9-11-17)21(28)25-23-20(22(29)24-3)18-12-14-26(4)15-19(18)32-23/h8-11,26H,5-7,12-15H2,1-4H3,(H,24,29)(H,25,28) |
Total Energy | -2201.572263 |
Entropy | 3.431058D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -2201.571319 |
Standard InChI Key | InChIKey=RXJGVSSPOPEOSW-UHFFFAOYSA-N |
Final Isomeric SMILES | CCCCN(CC)[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C]2SC3=C(CC[NH](C)C3)[C]2C(=O)NC |
SMILES | CCCCN(S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C]1SC2=[C]([C]1C(=O)NC)CC[NH](C2)C)CC |
Gibbs energy | -2201.673616 |
Thermal correction to Energy | 0.62858 |
Thermal correction to Enthalpy | 0.629525 |
Thermal correction to Gibbs energy | 0.527227 |