GENERAL INFO

Title: 000203420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 O 1 S 1
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: -929.792120811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1225 -0.2092 0.0046 0.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4501 -95.9694 -83.0109 2.6768 0.2280 0.3354

JOB |

Energies

Energy Value Units
SCF Done: -929.792126763 Eh
Zero-point correction 0.155973 Eh
Thermal correction to Energy 0.165628 Eh
Thermal correction to Enthalpy 0.166572 Eh
Thermal correction to Gibbs Free Energy 0.120472 Eh
Sum of electronic and zero-point Energies -929.636153 Eh
Sum of electronic and thermal Energies -929.626499 Eh
Sum of electronic and thermal Enthalpies -929.625555 Eh
Sum of electronic and thermal Free Energies -929.671655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1313 -0.2038 0.0010 0.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3116 -96.1988 -83.0057 1.0586 -0.0031 -0.0050

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