GENERAL INFO

Title: Anion
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315519
Program: Gaussian 16 ES64L-G16RevC.01
Author: Laconsay, Croix
Formula: C10H11N2OS
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -969.243871255 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6195 -0.0010 -0.8282 4.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5004 -93.7313 -106.1004 -0.0016 0.1122 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -969.243871255 Eh
Zero-point correction 0.195550 Eh
Thermal correction to Energy 0.207585 Eh
Thermal correction to Enthalpy 0.208529 Eh
Thermal correction to Gibbs Free Energy 0.156299 Eh
Sum of electronic and zero-point Energies -969.048321 Eh
Sum of electronic and thermal Energies -969.036286 Eh
Sum of electronic and thermal Enthalpies -969.035342 Eh
Sum of electronic and thermal Free Energies -969.087572 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6195 -0.0010 -0.8282 4.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5005 -93.7313 -106.1004 -0.0016 0.1122 0.0021

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