GENERAL INFO

Title: 000113732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -878.053045376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7253 1.6165 1.7318 2.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2949 -77.9325 -82.4843 -1.5284 -0.2053 -6.0301

JOB |

Energies

Energy Value Units
SCF Done: -878.053015052 Eh
Zero-point correction 0.203522 Eh
Thermal correction to Energy 0.216584 Eh
Thermal correction to Enthalpy 0.217528 Eh
Thermal correction to Gibbs Free Energy 0.161863 Eh
Sum of electronic and zero-point Energies -877.849493 Eh
Sum of electronic and thermal Energies -877.836431 Eh
Sum of electronic and thermal Enthalpies -877.835487 Eh
Sum of electronic and thermal Free Energies -877.891152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5410 1.9317 1.5759 2.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6338 -78.6864 -80.9699 -2.9314 -0.4056 -6.1264

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