GENERAL INFO

Title: 000299316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O2S
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: -1060.17002607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4314 1.0746 0.0008 2.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2118 -93.1339 -95.6606 -3.3264 -0.0059 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -1060.17002545 Eh
Zero-point correction 0.172363 Eh
Thermal correction to Energy 0.186586 Eh
Thermal correction to Enthalpy 0.187530 Eh
Thermal correction to Gibbs Free Energy 0.128333 Eh
Sum of electronic and zero-point Energies -1059.997662 Eh
Sum of electronic and thermal Energies -1059.983439 Eh
Sum of electronic and thermal Enthalpies -1059.982495 Eh
Sum of electronic and thermal Free Energies -1060.041692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4302 1.0775 -0.0010 2.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5401 -92.9456 -95.6606 3.2464 -0.0051 0.0080

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