GENERAL INFO

Title: 000290688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N5O4S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1744.47714442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0063 0.2803 -0.6229 6.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4596 -188.1469 -186.2124 -8.5752 -6.6118 -1.6064

JOB |

Energies

Energy Value Units
SCF Done: -1744.47711015 Eh
Zero-point correction 0.369914 Eh
Thermal correction to Energy 0.395443 Eh
Thermal correction to Enthalpy 0.396387 Eh
Thermal correction to Gibbs Free Energy 0.312359 Eh
Sum of electronic and zero-point Energies -1744.107196 Eh
Sum of electronic and thermal Energies -1744.081667 Eh
Sum of electronic and thermal Enthalpies -1744.080723 Eh
Sum of electronic and thermal Free Energies -1744.164751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9823 -0.3197 0.8090 6.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4266 -188.2949 -186.0827 7.9693 5.0155 -1.3132

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