GENERAL INFO

Title: 000093944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -876.884509706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5849 0.7553 -2.2184 3.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7935 -70.3652 -76.5478 -2.5487 7.3176 2.0139

JOB |

Energies

Energy Value Units
SCF Done: -876.884487529 Eh
Zero-point correction 0.183511 Eh
Thermal correction to Energy 0.194427 Eh
Thermal correction to Enthalpy 0.195372 Eh
Thermal correction to Gibbs Free Energy 0.145950 Eh
Sum of electronic and zero-point Energies -876.700976 Eh
Sum of electronic and thermal Energies -876.690060 Eh
Sum of electronic and thermal Enthalpies -876.689116 Eh
Sum of electronic and thermal Free Energies -876.738537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6016 0.7676 2.1944 3.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0422 -70.4798 -76.5599 3.4519 7.5620 -2.1043

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