GENERAL INFO

Title: 000058266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 S 1
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: -965.148102774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6022 0.2176 -0.3843 4.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1043 -84.7877 -90.4666 8.0366 4.8347 3.8515

JOB |

Energies

Energy Value Units
SCF Done: -965.148088727 Eh
Zero-point correction 0.179742 Eh
Thermal correction to Energy 0.192923 Eh
Thermal correction to Enthalpy 0.193867 Eh
Thermal correction to Gibbs Free Energy 0.139258 Eh
Sum of electronic and zero-point Energies -964.968347 Eh
Sum of electronic and thermal Energies -964.955166 Eh
Sum of electronic and thermal Enthalpies -964.954222 Eh
Sum of electronic and thermal Free Energies -965.008830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6174 -0.2276 0.0123 4.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2118 -82.0298 -92.2065 -8.4161 0.0124 -0.0165

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