GENERAL INFO

Title: 000122576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 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: -725.618818699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1143 0.2309 0.3010 0.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8760 -62.8468 -64.1324 3.5446 0.8611 0.2587

JOB |

Energies

Energy Value Units
SCF Done: -725.618821390 Eh
Zero-point correction 0.164631 Eh
Thermal correction to Energy 0.174779 Eh
Thermal correction to Enthalpy 0.175723 Eh
Thermal correction to Gibbs Free Energy 0.127910 Eh
Sum of electronic and zero-point Energies -725.454190 Eh
Sum of electronic and thermal Energies -725.444042 Eh
Sum of electronic and thermal Enthalpies -725.443098 Eh
Sum of electronic and thermal Free Energies -725.490911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1412 0.2393 0.2822 0.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4425 -62.4317 -64.1202 4.1223 1.1351 0.3537

Report data Creative Commons License
This HTML file Creative Commons License