GENERAL INFO

Title: 000096185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 N 5 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: -901.475811934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1239 -6.0949 0.2392 6.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1636 -62.9789 -76.0612 6.3203 -0.5271 -0.5328

JOB |

Energies

Energy Value Units
SCF Done: -901.475825822 Eh
Zero-point correction 0.090728 Eh
Thermal correction to Energy 0.100352 Eh
Thermal correction to Enthalpy 0.101296 Eh
Thermal correction to Gibbs Free Energy 0.053973 Eh
Sum of electronic and zero-point Energies -901.385098 Eh
Sum of electronic and thermal Energies -901.375474 Eh
Sum of electronic and thermal Enthalpies -901.374530 Eh
Sum of electronic and thermal Free Energies -901.421853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3600 -6.0120 -0.0130 6.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6607 -65.2994 -76.0807 8.7060 -0.0138 -0.0087

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