GENERAL INFO

Title: 000041567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 2 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: -968.069619135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1647 -3.9257 0.0346 5.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3886 -88.1094 -83.6353 -6.9264 -0.5335 -0.2754

JOB |

Energies

Energy Value Units
SCF Done: -968.069619721 Eh
Zero-point correction 0.170073 Eh
Thermal correction to Energy 0.182622 Eh
Thermal correction to Enthalpy 0.183566 Eh
Thermal correction to Gibbs Free Energy 0.128626 Eh
Sum of electronic and zero-point Energies -967.899547 Eh
Sum of electronic and thermal Energies -967.886998 Eh
Sum of electronic and thermal Enthalpies -967.886054 Eh
Sum of electronic and thermal Free Energies -967.940994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1062 3.9723 -0.0038 5.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2880 -87.6486 -83.6445 -5.7243 -0.0105 -0.0009

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