GENERAL INFO

Title: 000065690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -1026.24502065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3318 -2.0956 3.8984 4.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1979 -88.8634 -82.7565 -8.3023 9.6426 -4.2832

JOB |

Energies

Energy Value Units
SCF Done: -1026.24504120 Eh
Zero-point correction 0.179166 Eh
Thermal correction to Energy 0.194958 Eh
Thermal correction to Enthalpy 0.195902 Eh
Thermal correction to Gibbs Free Energy 0.131914 Eh
Sum of electronic and zero-point Energies -1026.065875 Eh
Sum of electronic and thermal Energies -1026.050083 Eh
Sum of electronic and thermal Enthalpies -1026.049139 Eh
Sum of electronic and thermal Free Energies -1026.113128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9593 2.6403 -3.4362 4.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5891 -89.7874 -88.7131 -4.1077 9.6922 -1.7789

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