GENERAL INFO

Title: 000113644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -1006.30338177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3134 -3.0734 -1.2632 3.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9133 -83.7286 -84.4463 -8.6069 3.9896 0.2280

JOB |

Energies

Energy Value Units
SCF Done: -1006.30339495 Eh
Zero-point correction 0.191734 Eh
Thermal correction to Energy 0.206730 Eh
Thermal correction to Enthalpy 0.207674 Eh
Thermal correction to Gibbs Free Energy 0.148174 Eh
Sum of electronic and zero-point Energies -1006.111661 Eh
Sum of electronic and thermal Energies -1006.096665 Eh
Sum of electronic and thermal Enthalpies -1006.095721 Eh
Sum of electronic and thermal Free Energies -1006.155221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4309 -3.1069 1.1405 3.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5576 -84.0352 -84.4971 9.3732 4.1335 0.0570

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