GENERAL INFO

Title: 000295924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2OS
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: -815.587414876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4721 -2.0253 -0.0017 3.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6387 -51.9146 -67.7264 -1.7169 -0.0055 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -815.587405573 Eh
Zero-point correction 0.134291 Eh
Thermal correction to Energy 0.144767 Eh
Thermal correction to Enthalpy 0.145711 Eh
Thermal correction to Gibbs Free Energy 0.097485 Eh
Sum of electronic and zero-point Energies -815.453114 Eh
Sum of electronic and thermal Energies -815.442638 Eh
Sum of electronic and thermal Enthalpies -815.441694 Eh
Sum of electronic and thermal Free Energies -815.489921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4266 -2.0796 0.0011 3.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0577 -52.5419 -67.7262 3.1561 -0.0040 0.0006

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