GENERAL INFO

Title: 000005320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 3 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: -1043.06079508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7409 3.9532 3.6554 7.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9044 -100.2794 -89.1072 -0.9179 8.7809 -2.5333

JOB |

Energies

Energy Value Units
SCF Done: -1043.06080216 Eh
Zero-point correction 0.174371 Eh
Thermal correction to Energy 0.188534 Eh
Thermal correction to Enthalpy 0.189478 Eh
Thermal correction to Gibbs Free Energy 0.132839 Eh
Sum of electronic and zero-point Energies -1042.886431 Eh
Sum of electronic and thermal Energies -1042.872268 Eh
Sum of electronic and thermal Enthalpies -1042.871324 Eh
Sum of electronic and thermal Free Energies -1042.927963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7000 -3.5359 -4.1077 7.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9789 -99.4022 -90.7945 0.2200 -6.8443 -2.6020

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