Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CC1(C[C@@H]2C[C@](C1)([C@H]3N2c4c(cc5ccccc5[nH+]4)C[C@@]36C(=O)NC(=O)N(C6=O)C)C)C |
Molar mass | 433.22397 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.22868 |
Number of basis functions | 538 |
Zero Point Vibrational Energy | 0.555678 |
InChI | InChI=1/C25H29N4O3/c1-23(2)11-16-12-24(3,13-23)19-25(20(30)27-22(32)28(4)21(25)31)10-15-9-14-7-5-6-8-17(14)26-18(15)29(16)19/h5-9,16,19,26H,10-13H2,1-4H3,(H,27,30,32)/t16-,19-,24-,25+/m1/s1/f/h27H |
Number of occupied orbitals | 115 |
Energy at 0K | -1405.336371 |
Input SMILES | O=C1NC(=O)[C@]2(C(=O)N1C)Cc1cc3ccccc3[nH+]c1N1[C@@H]2[C@]2(C)C[C@H]1CC(C2)(C)C |
Number of orbitals | 538 |
Number of virtual orbitals | 423 |
Standard InChI | InChI=1S/C25H29N4O3/c1-23(2)11-16-12-24(3,13-23)19-25(20(30)27-22(32)28(4)21(25)31)10-15-9-14-7-5-6-8-17(14)26-18(15)29(16)19/h5-9,16,19,26H,10-13H2,1-4H3,(H,27,30,32)/t16-,19-,24-,25+/m1/s1 |
Total Energy | -1405.31123 |
Entropy | 2.670770D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1405.310286 |
Standard InChI Key | InChIKey=CUURQFAJTHLSTQ-LPDOIZGMSA-N |
Final Isomeric SMILES | CN1C(=O)NC(=O)[C@@]2(CC3=C[C]4[CH][CH][CH][CH][C]4N[C]3N5[C@@H]6CC(C)(C)C[C@@](C)(C6)[C@H]25)C1=O |
SMILES | O=C1NC(=O)[C@]2(C(=O)N1C)C[C]1=[CH][C]3[CH][CH][CH][CH][C]3N[C]1[N@@]1[C@@H]2[C@]2(C)C[C@H]1CC(C2)(C)C |
Gibbs energy | -1405.389915 |
Thermal correction to Energy | 0.58082 |
Thermal correction to Enthalpy | 0.581764 |
Thermal correction to Gibbs energy | 0.502135 |