GENERAL INFO

Title: 000250655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3OS
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: -868.450773627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8303 -4.3358 -0.0012 5.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5097 -64.3200 -74.0047 -8.0956 -0.0042 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -868.450770219 Eh
Zero-point correction 0.106278 Eh
Thermal correction to Energy 0.114538 Eh
Thermal correction to Enthalpy 0.115483 Eh
Thermal correction to Gibbs Free Energy 0.072756 Eh
Sum of electronic and zero-point Energies -868.344492 Eh
Sum of electronic and thermal Energies -868.336232 Eh
Sum of electronic and thermal Enthalpies -868.335288 Eh
Sum of electronic and thermal Free Energies -868.378014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7925 -4.3603 -0.0012 5.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4617 -62.7302 -74.0046 -7.8185 -0.0037 0.0037

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