GENERAL INFO

Title: 000294075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O4S
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: -1049.42898793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2159 -1.2509 0.0293 1.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4815 -100.4940 -90.3067 12.5298 -0.0977 0.0705

JOB |

Energies

Energy Value Units
SCF Done: -1049.42898763 Eh
Zero-point correction 0.218764 Eh
Thermal correction to Energy 0.235961 Eh
Thermal correction to Enthalpy 0.236905 Eh
Thermal correction to Gibbs Free Energy 0.168372 Eh
Sum of electronic and zero-point Energies -1049.210223 Eh
Sum of electronic and thermal Energies -1049.193027 Eh
Sum of electronic and thermal Enthalpies -1049.192083 Eh
Sum of electronic and thermal Free Energies -1049.260616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2260 1.2413 0.0087 1.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3497 -100.4947 -90.3068 12.3414 -0.1057 0.0953

Report data Creative Commons License
This HTML file Creative Commons License