GENERAL INFO

Title: 000021445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 2 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: -953.198683797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3351 -0.5270 0.8885 6.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9803 -87.6741 -85.3273 4.7628 -1.5074 3.7575

JOB |

Energies

Energy Value Units
SCF Done: -953.198676469 Eh
Zero-point correction 0.207368 Eh
Thermal correction to Energy 0.221249 Eh
Thermal correction to Enthalpy 0.222193 Eh
Thermal correction to Gibbs Free Energy 0.163971 Eh
Sum of electronic and zero-point Energies -952.991309 Eh
Sum of electronic and thermal Energies -952.977428 Eh
Sum of electronic and thermal Enthalpies -952.976484 Eh
Sum of electronic and thermal Free Energies -953.034705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3711 0.7211 0.2967 6.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3920 -87.9230 -85.2079 4.4257 3.7098 -3.8662

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