GENERAL INFO

Title: 000126266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -970.216960532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0631 3.1187 -0.0009 3.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2360 -80.1460 -94.2388 -10.5739 0.0029 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -970.216961340 Eh
Zero-point correction 0.203613 Eh
Thermal correction to Energy 0.217484 Eh
Thermal correction to Enthalpy 0.218428 Eh
Thermal correction to Gibbs Free Energy 0.161494 Eh
Sum of electronic and zero-point Energies -970.013348 Eh
Sum of electronic and thermal Energies -969.999478 Eh
Sum of electronic and thermal Enthalpies -969.998534 Eh
Sum of electronic and thermal Free Energies -970.055467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0805 -3.1183 0.0009 3.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4091 -80.9612 -94.2389 11.6733 -0.0032 -0.0007

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