GENERAL INFO

Title: 000088180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -760.559100953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8109 0.0095 -1.1665 2.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1275 -53.1472 -60.5180 -0.5199 -2.5502 -1.7941

JOB |

Energies

Energy Value Units
SCF Done: -760.559106906 Eh
Zero-point correction 0.133482 Eh
Thermal correction to Energy 0.143732 Eh
Thermal correction to Enthalpy 0.144677 Eh
Thermal correction to Gibbs Free Energy 0.097400 Eh
Sum of electronic and zero-point Energies -760.425625 Eh
Sum of electronic and thermal Energies -760.415375 Eh
Sum of electronic and thermal Enthalpies -760.414430 Eh
Sum of electronic and thermal Free Energies -760.461707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9050 0.4689 0.8900 2.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4833 -54.8583 -58.0667 0.7732 2.3224 -3.3848

Report data Creative Commons License
This HTML file Creative Commons License