GENERAL INFO

Title: 000224669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O2S
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: -1045.39522116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9309 -0.9882 -3.8803 4.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3379 -96.2336 -99.1476 5.6145 -6.7361 -1.9706

JOB |

Energies

Energy Value Units
SCF Done: -1045.39526090 Eh
Zero-point correction 0.208026 Eh
Thermal correction to Energy 0.223158 Eh
Thermal correction to Enthalpy 0.224103 Eh
Thermal correction to Gibbs Free Energy 0.163669 Eh
Sum of electronic and zero-point Energies -1045.187235 Eh
Sum of electronic and thermal Energies -1045.172102 Eh
Sum of electronic and thermal Enthalpies -1045.171158 Eh
Sum of electronic and thermal Free Energies -1045.231592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0046 -3.0110 -2.5543 4.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0055 -98.8682 -94.9495 2.7017 -9.4525 -2.2641

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