GENERAL INFO

Title: 000124985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 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: -566.383452380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3152 -0.8737 1.9329 3.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7613 -28.5359 -28.6341 1.4728 4.0131 2.1741

JOB |

Energies

Energy Value Units
SCF Done: -566.383464449 Eh
Zero-point correction 0.021054 Eh
Thermal correction to Energy 0.025821 Eh
Thermal correction to Enthalpy 0.026765 Eh
Thermal correction to Gibbs Free Energy -0.006646 Eh
Sum of electronic and zero-point Energies -566.362410 Eh
Sum of electronic and thermal Energies -566.357643 Eh
Sum of electronic and thermal Enthalpies -566.356699 Eh
Sum of electronic and thermal Free Energies -566.390110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3638 -0.7319 1.9330 3.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9852 -28.4463 -29.2376 2.4090 3.4017 2.4064

Report data Creative Commons License
This HTML file Creative Commons License