Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | C[NH+](C)[C@H](CNC(=O)CSCC1=NC(=O)C2=C3CCCC[C@H]3SC2=N1)c4ccccc4Cl |
Molar mass | 491.13422 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.55303 |
Number of basis functions | 548 |
Zero Point Vibrational Energy | 0.529509 |
InChI | InChI=1/C23H28ClN4O2S2/c1-28(2)17(14-7-3-5-9-16(14)24)11-25-20(29)13-31-12-19-26-22(30)21-15-8-4-6-10-18(15)32-23(21)27-19/h3,5,7,9,17-18,28H,4,6,8,10-13H2,1-2H3,(H,25,29)/t17-,18-/m1/s1/f/h25H |
Number of occupied orbitals | 129 |
Energy at 0K | -2508.603064 |
Input SMILES | O=C(NC[C@H](c1ccccc1Cl)[NH+](C)C)CSCC1=NC(=O)C2=C3[C@H](SC2=N1)CCCC3 |
Number of orbitals | 548 |
Number of virtual orbitals | 419 |
Standard InChI | InChI=1S/C23H28ClN4O2S2/c1-28(2)17(14-7-3-5-9-16(14)24)11-25-20(29)13-31-12-19-26-22(30)21-15-8-4-6-10-18(15)32-23(21)27-19/h3,5,7,9,17-18,28H,4,6,8,10-13H2,1-2H3,(H,25,29)/t17-,18-/m1/s1 |
Total Energy | -2508.574065 |
Entropy | 3.174778D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -2508.57312 |
Standard InChI Key | InChIKey=ZZXMBOYYHWYPCR-QZTJIDSGSA-N |
Final Isomeric SMILES | C[NH](C)[C@H](CNC(=O)CSCC1=NC(=O)C2=C3CCCC[C@H]3S[C]2[N]1)[C]4[CH][CH][CH][CH][C]4Cl |
SMILES | O=C(NC[C@H]([C]1[CH][CH][CH][CH][C]1Cl)[NH](C)C)CSC[C]1=NC(=O)C2=C3[C@H](S[C]2[N]1)CCCC3 |
Gibbs energy | -2508.667776 |
Thermal correction to Energy | 0.558508 |
Thermal correction to Enthalpy | 0.559452 |
Thermal correction to Gibbs energy | 0.464796 |