GENERAL INFO

Title: 000035862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 3 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: -1173.31208901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9230 2.4466 1.5675 3.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7387 -103.1417 -109.8020 9.7974 9.0478 -0.7730

JOB |

Energies

Energy Value Units
SCF Done: -1173.31209888 Eh
Zero-point correction 0.180341 Eh
Thermal correction to Energy 0.197223 Eh
Thermal correction to Enthalpy 0.198167 Eh
Thermal correction to Gibbs Free Energy 0.132561 Eh
Sum of electronic and zero-point Energies -1173.131758 Eh
Sum of electronic and thermal Energies -1173.114876 Eh
Sum of electronic and thermal Enthalpies -1173.113932 Eh
Sum of electronic and thermal Free Energies -1173.179538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1465 -2.4744 -1.3618 3.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1691 -110.6058 -105.6035 13.5931 7.8301 0.2165

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