GENERAL INFO

Title: 000245930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3OS
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: -870.916656286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2999 -2.5127 0.2921 2.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1684 -69.9558 -75.1469 10.2821 -0.3257 -0.3007

JOB |

Energies

Energy Value Units
SCF Done: -870.916629412 Eh
Zero-point correction 0.152478 Eh
Thermal correction to Energy 0.164123 Eh
Thermal correction to Enthalpy 0.165068 Eh
Thermal correction to Gibbs Free Energy 0.113428 Eh
Sum of electronic and zero-point Energies -870.764151 Eh
Sum of electronic and thermal Energies -870.752506 Eh
Sum of electronic and thermal Enthalpies -870.751562 Eh
Sum of electronic and thermal Free Energies -870.803202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2171 2.5705 0.0098 2.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1367 -70.1968 -75.1872 10.5914 -0.1207 -0.0022

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