GENERAL INFO

Title: 000135831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 5 O 3 S 2
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: -1642.54333204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6744 -5.4259 1.1748 9.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2711 -124.2132 -123.8967 -10.1301 2.0741 -1.4683

JOB |

Energies

Energy Value Units
SCF Done: -1642.54333262 Eh
Zero-point correction 0.185859 Eh
Thermal correction to Energy 0.204899 Eh
Thermal correction to Enthalpy 0.205843 Eh
Thermal correction to Gibbs Free Energy 0.135289 Eh
Sum of electronic and zero-point Energies -1642.357473 Eh
Sum of electronic and thermal Energies -1642.338434 Eh
Sum of electronic and thermal Enthalpies -1642.337490 Eh
Sum of electronic and thermal Free Energies -1642.408043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2340 4.6840 -0.0313 9.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4669 -120.2672 -124.6757 -9.2128 0.2127 0.0042

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