GENERAL INFO

Title: 000081925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 4 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: -1103.35127977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8926 0.0625 -4.7134 9.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4733 -92.5048 -103.4674 3.4033 -6.0764 -8.4614

JOB |

Energies

Energy Value Units
SCF Done: -1103.35122621 Eh
Zero-point correction 0.213800 Eh
Thermal correction to Energy 0.230016 Eh
Thermal correction to Enthalpy 0.230960 Eh
Thermal correction to Gibbs Free Energy 0.169651 Eh
Sum of electronic and zero-point Energies -1103.137426 Eh
Sum of electronic and thermal Energies -1103.121210 Eh
Sum of electronic and thermal Enthalpies -1103.120266 Eh
Sum of electronic and thermal Free Energies -1103.181575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1973 0.8090 4.0828 9.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6813 -97.1138 -98.9271 -1.4614 6.8433 -9.9983

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