GENERAL INFO

Title: 000215366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N2O3PS2
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: -1821.03105987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7053 -1.2461 1.7857 3.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5670 -122.6377 -128.5242 -2.0248 7.4807 -0.7983

JOB |

Energies

Energy Value Units
SCF Done: -1821.03104378 Eh
Zero-point correction 0.196987 Eh
Thermal correction to Energy 0.215298 Eh
Thermal correction to Enthalpy 0.216242 Eh
Thermal correction to Gibbs Free Energy 0.148493 Eh
Sum of electronic and zero-point Energies -1820.834057 Eh
Sum of electronic and thermal Energies -1820.815746 Eh
Sum of electronic and thermal Enthalpies -1820.814802 Eh
Sum of electronic and thermal Free Energies -1820.882551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6748 -1.6143 -1.5135 3.4715

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4544 -123.2234 -128.3697 2.0734 5.1293 -0.6362

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