GENERAL INFO

Title: 000250190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N5S
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: -903.885536364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3572 2.4072 -0.0065 5.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8721 -77.7792 -77.1086 2.9010 -0.0162 -0.0144

JOB |

Energies

Energy Value Units
SCF Done: -903.885547104 Eh
Zero-point correction 0.135781 Eh
Thermal correction to Energy 0.145536 Eh
Thermal correction to Enthalpy 0.146480 Eh
Thermal correction to Gibbs Free Energy 0.100087 Eh
Sum of electronic and zero-point Energies -903.749766 Eh
Sum of electronic and thermal Energies -903.740011 Eh
Sum of electronic and thermal Enthalpies -903.739067 Eh
Sum of electronic and thermal Free Energies -903.785460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0035 -3.0758 -0.0099 5.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2497 -79.8387 -77.1092 3.5017 0.0187 0.0083

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