GENERAL INFO

Title: 000294825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O4S
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: -970.918668304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3316 -0.4880 -3.0125 3.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1757 -76.6792 -80.9232 -4.7191 3.3634 6.1634

JOB |

Energies

Energy Value Units
SCF Done: -970.918643833 Eh
Zero-point correction 0.163297 Eh
Thermal correction to Energy 0.176045 Eh
Thermal correction to Enthalpy 0.176990 Eh
Thermal correction to Gibbs Free Energy 0.122383 Eh
Sum of electronic and zero-point Energies -970.755347 Eh
Sum of electronic and thermal Energies -970.742598 Eh
Sum of electronic and thermal Enthalpies -970.741654 Eh
Sum of electronic and thermal Free Energies -970.796261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2532 1.1884 2.8195 3.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0262 -71.1766 -79.4046 -3.5061 -7.0988 -1.8519

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