GENERAL INFO

Title: 000101177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -954.196572568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6408 -0.8228 0.5104 2.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8066 -90.3296 -87.1468 -6.4314 4.6679 6.2430

JOB |

Energies

Energy Value Units
SCF Done: -954.196645877 Eh
Zero-point correction 0.217026 Eh
Thermal correction to Energy 0.230078 Eh
Thermal correction to Enthalpy 0.231022 Eh
Thermal correction to Gibbs Free Energy 0.176719 Eh
Sum of electronic and zero-point Energies -953.979620 Eh
Sum of electronic and thermal Energies -953.966568 Eh
Sum of electronic and thermal Enthalpies -953.965624 Eh
Sum of electronic and thermal Free Energies -954.019927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5253 0.9334 0.8152 2.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1289 -92.3117 -87.2621 -6.2135 -4.9785 -7.0155

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