GENERAL INFO

Title: 000101178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 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: -914.954458245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5008 1.9200 -0.5394 3.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8212 -90.6278 -82.1332 14.4390 3.4721 -8.1435

JOB |

Energies

Energy Value Units
SCF Done: -914.954383696 Eh
Zero-point correction 0.189452 Eh
Thermal correction to Energy 0.201073 Eh
Thermal correction to Enthalpy 0.202017 Eh
Thermal correction to Gibbs Free Energy 0.150533 Eh
Sum of electronic and zero-point Energies -914.764932 Eh
Sum of electronic and thermal Energies -914.753311 Eh
Sum of electronic and thermal Enthalpies -914.752367 Eh
Sum of electronic and thermal Free Energies -914.803851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4298 -1.6353 1.2841 3.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7781 -96.8358 -77.4698 -14.0123 2.4543 -2.0186

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