GENERAL INFO

Title: 000283442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178539
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: -870.890383905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9980 8.2134 -1.7852 8.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0445 -67.1623 -75.8963 -15.4156 2.9496 1.6937

JOB |

Energies

Energy Value Units
SCF Done: -870.890390506 Eh
Zero-point correction 0.151052 Eh
Thermal correction to Energy 0.163126 Eh
Thermal correction to Enthalpy 0.164070 Eh
Thermal correction to Gibbs Free Energy 0.112490 Eh
Sum of electronic and zero-point Energies -870.739338 Eh
Sum of electronic and thermal Energies -870.727265 Eh
Sum of electronic and thermal Enthalpies -870.726321 Eh
Sum of electronic and thermal Free Energies -870.777901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0039 -8.2124 -0.4201 8.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1409 -83.1225 -74.6757 12.2874 2.1762 0.1297

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