GENERAL INFO

Title: 000131964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1119.25299333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0980 -4.9782 -4.3576 6.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2041 -98.7669 -103.9137 -9.0271 16.5201 -1.9496

JOB |

Energies

Energy Value Units
SCF Done: -1119.25297503 Eh
Zero-point correction 0.190507 Eh
Thermal correction to Energy 0.204789 Eh
Thermal correction to Enthalpy 0.205733 Eh
Thermal correction to Gibbs Free Energy 0.146800 Eh
Sum of electronic and zero-point Energies -1119.062468 Eh
Sum of electronic and thermal Energies -1119.048186 Eh
Sum of electronic and thermal Enthalpies -1119.047242 Eh
Sum of electronic and thermal Free Energies -1119.106175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3112 5.1989 4.0815 6.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5825 -98.7781 -103.3355 10.3817 -15.1734 -2.2796

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