GENERAL INFO

Title: 000156355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 O 3 S 2
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: -1588.59760980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7852 1.0472 -1.0371 2.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9794 -128.7604 -115.5041 0.8753 -5.2603 -1.8306

JOB |

Energies

Energy Value Units
SCF Done: -1588.59764908 Eh
Zero-point correction 0.193600 Eh
Thermal correction to Energy 0.211465 Eh
Thermal correction to Enthalpy 0.212409 Eh
Thermal correction to Gibbs Free Energy 0.146106 Eh
Sum of electronic and zero-point Energies -1588.404049 Eh
Sum of electronic and thermal Energies -1588.386184 Eh
Sum of electronic and thermal Enthalpies -1588.385240 Eh
Sum of electronic and thermal Free Energies -1588.451543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7732 0.1077 1.4848 2.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9945 -124.9078 -119.3823 2.2993 -3.9642 -6.7868

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